bicyclopyrone_CONF1623_octanol

Title:	bicyclopyrone_CONF1623_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377111
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF1623_octanol
F	-4.797465	-2.807361	-1.198296
F	-4.666597	-1.892884	0.743897
F	-5.314532	-0.734977	-0.945137
O	3.482913	0.762091	-2.152187
O	0.893893	-1.552729	1.019462
O	1.008376	0.802345	-2.403597
O	0.059753	1.996282	0.248903
O	0.632206	3.959144	2.260034
N	-2.728207	-0.043398	-0.508230
C	4.542427	-0.436814	-0.412115
C	3.268825	-1.614046	1.165350
C	4.336712	-1.856739	0.105359
C	4.656476	0.391032	0.892513
C	3.825869	-0.390033	1.928416
C	3.308297	-0.016622	-1.131169
C	1.957079	-1.232291	0.515391
C	2.049045	-0.417940	-0.697515
C	0.896302	0.039653	-1.436265
C	-0.476823	-0.463161	-1.137519
C	-1.485515	0.382237	-0.669172
C	-0.803509	-1.767987	-1.460936
C	-1.206005	1.825957	-0.331657
C	-2.109817	-2.202786	-1.308849
C	-3.029394	-1.292481	-0.824470
C	-4.459430	-1.682840	-0.562147
C	0.113267	1.723124	1.636953
C	-0.277610	2.911304	2.482592
C	0.327308	5.109171	3.005402
H	5.406614	-0.312583	-1.064639
H	3.093523	-2.465613	1.823076
H	4.036491	-2.562548	-0.671165
H	5.255260	-2.230322	0.561736
H	5.706007	0.439088	1.183230
H	4.316400	1.418862	0.762873
H	3.037603	0.212836	2.380083
H	4.458159	-0.741623	2.744164
H	-0.048491	-2.447259	-1.835892
H	-1.222934	2.420753	-1.249396
H	-2.017590	2.202112	0.300660
H	-2.376597	-3.219911	-1.556877
H	1.144418	1.439679	1.862101
H	-0.521527	0.872587	1.910503
H	-1.307140	3.229916	2.259362
H	-0.271897	2.593702	3.536106
H	1.070035	5.871974	2.769393
H	-0.664778	5.511026	2.762116
H	0.358194	4.924059	4.086608
H	2.573976	1.000569	-2.508654

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.335478
F2	C25	1.338950
F3	C25	1.332788
O4	H48	1.005041
O4	C15	1.295902
O5	C16	1.219480
O6	C18	1.236928
O7	C22	1.402927
O7	C26	1.415684
O8	C28	1.403958
O8	C27	1.405442
N9	C24	1.323227
N9	C20	1.323386
C10	H29	1.089973
C10	C12	1.525216
C10	C15	1.488851
C10	C13	1.549319
C11	C14	1.546213
C11	H30	1.090184
C11	C16	1.512898
C11	C12	1.524094
C12	H32	1.091593
C12	H31	1.091462
C13	H34	1.090364
C13	H33	1.090111
C13	C14	1.540476
C14	H36	1.090344
C14	H35	1.090329
C15	C17	1.390981
C16	C17	1.463819
C17	C18	1.443593
C18	C19	1.492496
C19	C21	1.383435
C19	C20	1.396963
C20	C22	1.508764
C21	H37	1.082615
C21	C23	1.385143
C22	H38	1.093761
C22	H39	1.095439
C23	H40	1.080385
C23	C24	1.381629
C24	C25	1.505389
C26	H42	1.095996
C26	C27	1.509855
C26	H41	1.092843
C27	H43	1.100580
C27	H44	1.100361
C28	H47	1.097373
C28	H46	1.097684
C28	H45	1.090510

Solvation input


CPCM Dielectric	-0.03903394Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66256486	Eh
Nuclear Repulsion	2832.43548351	Eh
Electronic Energy	-4299.09804837	Eh
One Electron Energy	-7644.25162621	Eh
Two Electron Energy	3345.15357784	Eh
Potential Energy	-2927.51128432	Eh
Kinetic Energy	1460.84871946	Eh
Virial Ratio	2.00397977
Dispersion correction	-0.026392910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.97824	-40.93885	3.03940
y	22.23919	-22.77326	-0.53407
z	20.44766	-19.71011	0.73755
μ [Debye]			8.06481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66256486	Eh
Final Single Point Energy	-1466.68895777
CPCM Dielectric	-0.03903394	Eh
Nuclear Repulsion	2832.43548351	Eh
Dispersion correction	-0.026392910	Eh

Report data

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